WHO基本药物配体 - 小分子和化合物库

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依鲁替尼 (PCI-32765)
- ≥98%
CAS号: 936563-96-1

分子式: C₂₅H₂₄N₆O₂ 分子量: 440.5

IUPAC Name: 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

SMILES: C=CC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

InChIKey: XYFPWWZEPKGCCK-GOSISDBHSA-N

InChI: 1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1
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奎宁
- ≥98%
CAS号: 130-95-0 EC号: 205-003-2

分子式: C₂₀H₂₄N₂O₂ 分子量: 324.42

IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O

InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N

InChI: 1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
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奎宁
- ≥97%
CAS号: 130-95-0 EC号: 205-003-2

分子式: C₂₀H₂₄N₂O₂ 分子量: 324.42

IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O

InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N

InChI: 1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
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克霉唑
- ≥98%(HPLC)
CAS号: 23593-75-1 EC号: 245-764-8

分子式: C₂₂H₁₇ClN₂ 分子量: 344.84

IUPAC Name: 1-[(2-chlorophenyl)-diphenylmethyl]imidazole

SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4

InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N

InChI: 1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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达沙替尼
- ≥99%
CAS号: 302962-49-8 EC号: 801-607-0

分子式: C₂₂H₂₆ClN₇O₂S 分子量: 488.01

IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO

InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N

InChI: 1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
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氟西汀
- ≥99%
CAS号: 54910-89-3

分子式: C₁₇H₁₈F₃NO 分子量: 309.33

IUPAC Name: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F

InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N

InChI: 1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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氯丙嗪
- ≥95%
CAS号: 50-53-3

分子式: C₁₇H₁₉ClN₂S 分子量: 318.9

IUPAC Name: 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine

SMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl

InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N

InChI: 1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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Fluphenazine
- ≥98%
CAS号: 69-23-8

分子式: C₂₂H₂₆F₃N₃OS 分子量: 437.53

IUPAC Name: 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol

SMILES: C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO

InChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-N

InChI: 1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2
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咪康唑
- ≥98%
CAS号: 22916-47-8

分子式: C₁₈H₁₄Cl₄N₂O 分子量: 416.14

IUPAC Name: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole

SMILES: C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl

InChIKey: BYBLEWFAAKGYCD-UHFFFAOYSA-N

InChI: 1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
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阿莫地喹
- ≥98%
CAS号: 86-42-0

分子式: C₂₀H₂₂ClN₃O 分子量: 355.86

IUPAC Name: 4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol

SMILES: CCN(CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O

InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N

InChI: 1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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奎宁
- 10mM in DMSO
CAS号: 130-95-0 EC号: 205-003-2

分子式: C₂₀H₂₄N₂O₂ 分子量: 324.42

IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O

InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N

InChI: 1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
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(-)-奎宁
- 用于拆分外消旋体进行合成
CAS号: 130-95-0 EC号: 205-003-2

分子式: C₂₀H₂₄N₂O₂ 分子量: 324.42

IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O

InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N

InChI: 1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
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